tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate

HCID 24903576

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基本情報

CAS: 194032-41-2
標準SMILES: C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C
InChIKey: PGZCVLUQTJRRAA-DTWKUNHWSA-N
分子式: C11H22N2O2
平均分子量: 214.3 g/mol
単同位体質量: 214.16812795

名称と識別子

優先名称: tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
IUPAC: tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
英語名: (2R,5S)-2,5-Dimethyl-piperazine-1-carboxylic acid tert-butyl ester
分子式: C11H22N2O2
分子量: 214.31

名称と別名

309915-46-6tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylateRefChem:891668895-196-5(2R,5S)-tert-Butyl 2,5-dimethylpiperazine-1-carboxylate194032-41-2(2R,5S)-1-Boc-2,5-dimethylpiperazinetrans-N-Boc-2,5-DimethylpiperazineMFCD06797728(2R,5S)-rel-tert-Butyl 2,5-dimethylpiperazine-1-carboxylate1-PIPERAZINECARBOXYLIC ACID, 2,5-DIMETHYL-, 1,1-DIMETHYLETHYL ESTER, (2R,5S)-tert-butyl (2R,5S)-rel-2,5-dimethylpiperazine-1-carboxylate

名称をさらに表示

Felbinac Impurity 25(2R,5S-TERT-BUTYL 2,5-DIMETHYLPIPERAZINE(2R,5S)-2,5-Dimethylpiperazine, N1-Boc protectedTERT-BUTYL(2R,5S)-2,5-DIMETHYLPIPERAZINE-1-CARBOXYLATE(2R,5S)-N-(tert-butyl)-2,5-dimethyl-1-piperazinecarboxamide(2R,5S)- tert - Butyl 2,5- dimethylpiperazine -- I - carboxylate

(2R,5S)-1-Boc-2,5-dimethyl-piperazinetert-Butyl trans-2,5-dimethylpiperazine-1-carboxylateTrans-1-Boc-2,5-dimethylpiperazinerel-tert-Butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate(2R,5S)-tert-butyl 2,5-dimethylpiperazine(2R,5S)-2,5-DIMETHYL-PIPERAZINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(2R,5S)-1-N-BOC-2,5-DIMETHYLPIPERAZINE2,5-dimethyl-piperazine-1-carboxylic acid tert-butyl ester

データベース識別子

CAS: 194032-41-2、309915-46-6
PubChem CID: 24903576
EC Number: 174-763-4、895-196-5

物性

構造計算による物性

XLogP: 1.3
極性表面積: 41.6 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 15
形式電荷: 0
複雑度: 235

物理化学的性質

沸点: 280 ℃ · 280℃
比重(密度): 0.97 · 0.970
闪点: 123 ℃ · 123℃
貯蔵温度: 2 · 2-8°C(protect from light)
酸解離定数(Pka): 8.55 · 8.55±0.60(Predicted)
外見: solid
色: Colourless to light yellow / liquid
InChI: InChI=1S/C11H22N2O2/c1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5/h8-9,12H,6-7H2,1-5H3/t8-,9+/m0/s1
InChIKey: PGZCVLUQTJRRAA-DTWKUNHWSA-N
SMILES: N1(C(OC(C)(C)C)=O)C[C@H](C)NC[C@H]1C

安全と法規制

GHS分類

GHS Classification · 6 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Hazard Classes and Categories · 2 件

Acute Tox. 4 (50%)

Skin Irrit. 2 (100%)

安全データ

hs_code: 2933599590

化学と産業

応用分野

使用As an organic intermediate, (2R,5S)-2,5-DiMethyl-piperazine-1-carboxylic acid tert-butyl ester is mainly used in organic synthesis and scientific research.